3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C20H24BrN3O2 — CID 1017508

IUPAC3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O2/c1-3-26-19-9-4-15(14-18(19)21)20(25)22-16-5-7-17(8-6-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyFRGDCWYBTGNNGW-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.85
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 1017508) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID1017508
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O2/c1-3-26-19-9-4-15(14-18(19)21)20(25)22-16-5-7-17(8-6-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyFRGDCWYBTGNNGW-UHFFFAOYSA-N
XLogP3.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 1017508) is 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is FRGDCWYBTGNNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-3-26-19-9-4-15(14-18(19)21)20(25)22-16-5-7-17(8-6-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25).
What are the key properties of 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 418.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 1017508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).